(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid

C18H22N4O2 — CID 24811587

IUPAC(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C18H22N4O2/c1-22(2)10-4-9-20-17-13-19-12-16(21-17)15-6-3-5-14(11-15)7-8-18(23)24/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,20,21)(H,23,24)/b8-7+
InChIKeyBEGWLDFTWDVVTB-BQYQJAHWSA-N
MW326.40 g/mol
LogP2.61
Rot. Bonds8

About (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 24811587) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid
PubChem CID24811587
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIInChI=1S/C18H22N4O2/c1-22(2)10-4-9-20-17-13-19-12-16(21-17)15-6-3-5-14(11-15)7-8-18(23)24/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,20,21)(H,23,24)/b8-7+
InChIKeyBEGWLDFTWDVVTB-BQYQJAHWSA-N
XLogP2.61
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid (CID 24811587) is (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid is CN(C)CCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1.
What is the InChIKey of (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is BEGWLDFTWDVVTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22(2)10-4-9-20-17-13-19-12-16(21-17)15-6-3-5-14(11-15)7-8-18(23)24/h3,5-8,11-13H,4,9-10H2,1-2H3,(H,20,21)(H,23,24)/b8-7+.
What are the key properties of (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 326.40 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-[3-(dimethylamino)propylamino]pyrazin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 24811587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).